4,8-dimethyl-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one

• ChemBase ID: 196636
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCC1Oc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C17H18O4/c1-10-9-16(19)21-17-11(2)14(8-7-12(10)17)20-15-6-4-3-5-13(15)18/h7-9,15H,3-6H2,1-2H3
• InChIKey: WRTZCCCOMNOONZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 4,8-dimethyl-7-[(2-oxocyclohexyl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164252546
• PubChem CID: 4297278

CALCULATED PROPERTIES

• Acid pKa: 19.125284
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5742097
• LogD (pH = 7.4): 3.5742097
• Log P: 3.5742097
• Molar Refractivity: 78.8133 cm^3
• Polarizability: 30.380192 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds